Work

Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE Materials DB): An Open-Access Resource for Ground and Excited State Properties of Organic Molecules

Year: 2019

Type: preprint

Abstract: VERDE materials DB is open-access and searchable via http://www.verdedb.org. It is focused on light-responsive π-conjugated organic molecules with applications in green chemistry, organic solar cells, and organic redox flow batteries. It includes results of our active and past virtual screening studies; to date, more than 13,000 density functional theory (DFT) calculations have been performed on at least 1,500 molecules to obtain ground- and excited-state structures and photophysical properties.

Source: ChemRxiv

DOI: 10.26434/chemrxiv.9767978

Authors: Biruk Abreha, Snigdha Agarwal, Ian Foster, Ben Blaiszik, Steven Lopez

Institutions: Northeastern University, Argonne National Laboratory, University of Chicago

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green